3- M = Cr, Mo, W: Bonding and electronic structure of cluster assemblies with metal carbonyls

Sukhendu Mandal, Meichun Qian, Arthur C. Reber, Hector M. Saavedra, Paul S. Weiss, Shiv N. Khanna, Ayusman Sen

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Understanding the factors controlling the band gap energy of cluster-assembled materials is an important step toward nanoassemblies with tailored properties. To this end, we have investigated the band gap energies of cluster assemblies involving arsenic clusters bound to carbonyl charge-transfer complexes, M(CO)3, M = Cr, Mo, W. The binding of a single charge-transfer complex is shown to have a small effect on the band gap energy because the arsenic lone pair orbital and metal carbonyl orbitals are closely aligned in energy, resulting in a gap similar to the original cluster. The band gap energy is also found to be insensitive to the architecture of the assembled material. In the case where two charge-transfer complexes are bound to the cluster, the bottom of the conduction band is shown to be localized on a solvent molecule bound to the metal carbonyl.

Original languageEnglish (US)
Pages (from-to)23704-23710
Number of pages7
JournalJournal of Physical Chemistry C
Issue number48
StatePublished - Dec 8 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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